Details of the Drug

General Information of Drug (ID: DMSB4EW)

• Drug Name: BRL-24682
• Synonyms: Brl-24682; Brl 24682; SCHEMBL7292676; CHEMBL301039; BDBM82519; PDSP2_001249; PDSP1_001265; 76272-78-1; CAS_76272-78-1; 4-amino-5-chloro-2-methoxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide; Benzamide, 4-amino-5-chloro-2-methoxy-N-(8-methyl-8-azabicyclo(3.2.1)oct-3-yl)-, endo-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 323.82
  Logarithm of the Partition Coefficient (xlogp); 2.3
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C16H22ClN3O2
  IUPAC Name: 4-amino-5-chloro-2-methoxy-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide
  Canonical SMILES: CN1C2CCC1CC(C2)NC(=O)C3=CC(=C(C=C3OC)N)Cl
  InChI: InChI=1S/C16H22ClN3O2/c1-20-10-3-4-11(20)6-9(5-10)19-16(21)12-7-13(17)14(18)8-15(12)22-2/h7-11H,3-6,18H2,1-2H3,(H,19,21)
  InChIKey: HTMNINCXKXABOI-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9797313
  CAS Number: 76272-78-1
  TTD ID: D00PCE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 3A receptor (HTR3A)	TTPC4TU	5HT3A_HUMAN	Inhibitor	[1]
5-HT 3B receptor (HTR3B)	TTR6K75	5HT3B_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
5-HT 3B receptor (HTR3B)	DTT	HTR3B	3.82E-01	0.04	0.1
5-HT 3A receptor (HTR3A)	DTT	HTR3A	6.60E-01	1.08E-02	0.04

References

• [1] Synthesis and structure-affinity relationships of novel N-(1-ethyl-4-methylhexahydro-1,4-diazepin-6-yl)pyridine-3-carboxamides with potent serotoni... J Med Chem. 2003 Feb 27;46(5):702-15.